methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide

C29H28BrN3O6 — CID 162308628

IUPACmethyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide
SMILESCCn1c(CN2C(=O)c3ccccc3C2=O)[n+](Cc2cccc(C(=O)OC)c2)c2ccc(OCCO)cc21.[Br-]
InChIInChI=1S/C29H28N3O6.BrH/c1-3-30-25-16-21(38-14-13-33)11-12-24(25)31(17-19-7-6-8-20(15-19)29(36)37-2)26(30)18-32-27(34)22-9-4-5-10-23(22)28(32)35;/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyOZNOAELDICGDTD-UHFFFAOYSA-M
MW594.46 g/mol
LogP-0.05
Rot. Bonds9

About methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide

methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide (PubChem CID 162308628) has the molecular formula C29H28BrN3O6 and a molecular weight of 594.46 g/mol. Its IUPAC name is methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide.

Molecular Properties

Compound Namemethyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide
PubChem CID162308628
Molecular FormulaC29H28BrN3O6
Molecular Weight594.46 g/mol
Exact Mass593.12
IUPAC Namemethyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide
SMILESCCn1c(CN2C(=O)c3ccccc3C2=O)[n+](Cc2cccc(C(=O)OC)c2)c2ccc(OCCO)cc21.[Br-]
InChIInChI=1S/C29H28N3O6.BrH/c1-3-30-25-16-21(38-14-13-33)11-12-24(25)31(17-19-7-6-8-20(15-19)29(36)37-2)26(30)18-32-27(34)22-9-4-5-10-23(22)28(32)35;/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyOZNOAELDICGDTD-UHFFFAOYSA-M
XLogP-0.05
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.46
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide?
The IUPAC name of methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide (CID 162308628) is methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide.
What is the SMILES notation for methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide?
The canonical SMILES for methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide is CCn1c(CN2C(=O)c3ccccc3C2=O)[n+](Cc2cccc(C(=O)OC)c2)c2ccc(OCCO)cc21.[Br-].
What is the InChIKey of methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide?
The InChIKey is OZNOAELDICGDTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28N3O6.BrH/c1-3-30-25-16-21(38-14-13-33)11-12-24(25)31(17-19-7-6-8-20(15-19)29(36)37-2)26(30)18-32-27(34)22-9-4-5-10-23(22)28(32)35;/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide?
methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide has a molecular weight of 594.46 g/mol, XLogP of -0.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide is sourced from PubChem (CID 162308628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).